2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-7-methyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione

• ChemBase编号: 198405
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c12c(C(=O)N(C2c2ccc(cc2)OC)CCc2cc(c(cc2)OC)OC)oc2c(c1=O)cc(cc2)C
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2ccc(c(c2)OC)OC)C(=O)c2c1c(=O)c1c(o2)ccc(c1)C
• InChI: InChI=1S/C29H27NO6/c1-17-5-11-22-21(15-17)27(31)25-26(19-7-9-20(33-2)10-8-19)30(29(32)28(25)36-22)14-13-18-6-12-23(34-3)24(16-18)35-4/h5-12,15-16,26H,13-14H2,1-4H3
• InChIKey: HGXWQNJVSWEBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-7-methyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
• IUPAC传统名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

登记号

• PubChem SID: 164254315
• PubChem CID: 3719962

理论计算性质

• Acid pKa: 12.381185
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.408655
• LogD (pH = 7.4): 4.4086504
• Log P: 4.408655
• 摩尔折射率: 136.1607 cm^3
• 极化性: 51.95874 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds